data_27837 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for RepA ; _BMRB_accession_number 27837 _BMRB_flat_file_name bmr27837.str _Entry_type original _Submission_date 2019-03-15 _Accession_date 2019-03-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Oroz Javier . . 3 Laurents Douglas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 390 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2019-12-17 original author 'original release' stop_ _Original_release_date 2019-03-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Priming of RepA-WH1 for Functional Amyloid Conversion Detected by NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31918960 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pantoja-Uceda David . . 2 Oroz Javier . . 3 Fernandez Cristina . . 4 'de Alba' Eva . . 5 Giraldo Rafael . . 6 Laurents Douglas . . stop_ _Journal_abbreviation Structure _Journal_volume 28 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 336 _Page_last 347 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RepA dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RepA chain 1' $RepA 'RepA chain 2' $RepA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RepA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RepA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MVENQVTQSNKLIESSHTLT LNEKRLVLCAASLIDSRKPL PKDGYLTIRADTFAEVFGID VKHAYAALDDAATKLFNRDI RRYVKGKVVERMRWVFHVKY REGQGCVELGFSPTIIPHLT MLHKEFTSYQLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLU 4 ASN 5 GLN 6 VAL 7 THR 8 GLN 9 SER 10 ASN 11 LYS 12 LEU 13 ILE 14 GLU 15 SER 16 SER 17 HIS 18 THR 19 LEU 20 THR 21 LEU 22 ASN 23 GLU 24 LYS 25 ARG 26 LEU 27 VAL 28 LEU 29 CYS 30 ALA 31 ALA 32 SER 33 LEU 34 ILE 35 ASP 36 SER 37 ARG 38 LYS 39 PRO 40 LEU 41 PRO 42 LYS 43 ASP 44 GLY 45 TYR 46 LEU 47 THR 48 ILE 49 ARG 50 ALA 51 ASP 52 THR 53 PHE 54 ALA 55 GLU 56 VAL 57 PHE 58 GLY 59 ILE 60 ASP 61 VAL 62 LYS 63 HIS 64 ALA 65 TYR 66 ALA 67 ALA 68 LEU 69 ASP 70 ASP 71 ALA 72 ALA 73 THR 74 LYS 75 LEU 76 PHE 77 ASN 78 ARG 79 ASP 80 ILE 81 ARG 82 ARG 83 TYR 84 VAL 85 LYS 86 GLY 87 LYS 88 VAL 89 VAL 90 GLU 91 ARG 92 MET 93 ARG 94 TRP 95 VAL 96 PHE 97 HIS 98 VAL 99 LYS 100 TYR 101 ARG 102 GLU 103 GLY 104 GLN 105 GLY 106 CYS 107 VAL 108 GLU 109 LEU 110 GLY 111 PHE 112 SER 113 PRO 114 THR 115 ILE 116 ILE 117 PRO 118 HIS 119 LEU 120 THR 121 MET 122 LEU 123 HIS 124 LYS 125 GLU 126 PHE 127 THR 128 SER 129 TYR 130 GLN 131 LEU 132 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RepA 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RepA 'recombinant technology' . Escherichia coli BL21 pRG-H6-WH1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RepA 1.0 mM '[U-99% 13C; U-99% 15N]' 'deuterated acetic acid' 1.0 mM 'natural abundance' mQ 85 % 'natural abundance' D2O 15 % 'natural abundance' DSS 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equiped with cryoprobe TCI' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_trosy_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO trosy' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_trosy_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO trosy' _Sample_label $sample_1 save_ save_3D_HNCA_trosy_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA trosy' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_trosy_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA trosy' _Sample_label $sample_1 save_ save_3D_CBCACONH_trosy_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH trosy' _Sample_label $sample_1 save_ save_3D_HNCACB_trosy_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB trosy' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.001 . M pH 4.0 . pH pressure 1 . atm temperature 323.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO trosy' '3D HN(CA)CO trosy' '3D HNCA trosy' '3D HN(CO)CA trosy' '3D CBCACONH trosy' '3D HNCACB trosy' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RepA chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.71 . . 2 1 1 MET C C 175.61 . . 3 1 1 MET CA C 55.91 . . 4 1 1 MET CB C 33.01 . . 5 1 1 MET N N 123.30 . . 6 2 2 VAL H H 8.29 . . 7 2 2 VAL C C 175.47 . . 8 2 2 VAL CA C 62.60 . . 9 2 2 VAL CB C 32.86 . . 10 2 2 VAL N N 121.71 . . 11 3 3 GLU H H 8.55 . . 12 3 3 GLU C C 175.43 . . 13 3 3 GLU CA C 56.37 . . 14 3 3 GLU CB C 30.21 . . 15 3 3 GLU N N 124.81 . . 16 4 4 ASN H H 8.60 . . 17 4 4 ASN C C 174.62 . . 18 4 4 ASN CA C 53.28 . . 19 4 4 ASN CB C 39.10 . . 20 4 4 ASN N N 121.13 . . 21 5 5 GLN H H 8.46 . . 22 5 5 GLN C C 176.25 . . 23 5 5 GLN CA C 56.87 . . 24 5 5 GLN CB C 32.91 . . 25 5 5 GLN N N 122.37 . . 26 6 6 VAL H H 8.33 . . 27 6 6 VAL C C 175.99 . . 28 6 6 VAL CA C 63.03 . . 29 6 6 VAL CB C 32.68 . . 30 6 6 VAL N N 121.62 . . 31 7 7 THR H H 8.31 . . 32 7 7 THR C C 174.39 . . 33 7 7 THR CA C 62.38 . . 34 7 7 THR CB C 69.84 . . 35 7 7 THR N N 117.70 . . 36 8 8 GLN H H 8.53 . . 37 8 8 GLN C C 175.98 . . 38 8 8 GLN CA C 56.61 . . 39 8 8 GLN CB C 29.37 . . 40 8 8 GLN N N 122.80 . . 41 9 9 SER H H 8.50 . . 42 9 9 SER C C 174.23 . . 43 9 9 SER CA C 59.37 . . 44 9 9 SER CB C 63.69 . . 45 9 9 SER N N 116.92 . . 46 10 10 ASN H H 8.56 . . 47 10 10 ASN C C 175.86 . . 48 10 10 ASN CA C 54.36 . . 49 10 10 ASN CB C 38.77 . . 50 10 10 ASN N N 121.61 . . 51 11 11 LYS H H 8.55 . . 52 11 11 LYS C C 177.57 . . 53 11 11 LYS CA C 57.91 . . 54 11 11 LYS CB C 31.55 . . 55 11 11 LYS N N 122.30 . . 56 12 12 LEU H H 8.27 . . 57 12 12 LEU C C 178.12 . . 58 12 12 LEU CA C 57.40 . . 59 12 12 LEU CB C 41.80 . . 60 12 12 LEU N N 122.10 . . 61 13 13 ILE H H 8.13 . . 62 13 13 ILE C C 178.22 . . 63 13 13 ILE CA C 63.63 . . 64 13 13 ILE CB C 37.19 . . 65 13 13 ILE N N 120.52 . . 66 14 14 GLU H H 8.56 . . 67 14 14 GLU C C 178.42 . . 68 14 14 GLU CA C 59.20 . . 69 14 14 GLU CB C 29.62 . . 70 14 14 GLU N N 122.56 . . 71 15 15 SER H H 8.47 . . 72 15 15 SER C C 176.31 . . 73 15 15 SER CA C 61.27 . . 74 15 15 SER CB C 63.91 . . 75 15 15 SER N N 115.47 . . 76 16 16 SER H H 8.73 . . 77 16 16 SER C C 174.72 . . 78 16 16 SER CA C 61.34 . . 79 16 16 SER CB C 63.41 . . 80 16 16 SER N N 118.78 . . 81 17 17 HIS C C 175.30 . . 82 17 17 HIS CA C 57.07 . . 83 17 17 HIS CB C 29.03 . . 84 18 18 THR H H 8.13 . . 85 18 18 THR C C 173.75 . . 86 18 18 THR CA C 62.28 . . 87 18 18 THR CB C 70.19 . . 88 18 18 THR N N 110.81 . . 89 19 19 LEU H H 7.35 . . 90 19 19 LEU C C 177.20 . . 91 19 19 LEU CA C 55.18 . . 92 19 19 LEU CB C 43.01 . . 93 19 19 LEU N N 121.20 . . 94 20 20 THR H H 8.45 . . 95 20 20 THR C C 175.26 . . 96 20 20 THR CA C 62.24 . . 97 20 20 THR CB C 27.09 . . 98 20 20 THR N N 112.59 . . 99 21 21 LEU H H 8.91 . . 100 21 21 LEU C C 178.42 . . 101 21 21 LEU CA C 59.32 . . 102 21 21 LEU CB C 41.56 . . 103 21 21 LEU N N 123.46 . . 104 22 22 ASN H H 9.10 . . 105 22 22 ASN C C 177.85 . . 106 22 22 ASN CA C 56.04 . . 107 22 22 ASN CB C 37.08 . . 108 22 22 ASN N N 114.75 . . 109 23 23 GLU H H 7.43 . . 110 23 23 GLU C C 177.17 . . 111 23 23 GLU CA C 60.73 . . 112 23 23 GLU CB C 32.83 . . 113 23 23 GLU N N 119.80 . . 114 24 24 LYS H H 8.62 . . 115 24 24 LYS C C 178.00 . . 116 24 24 LYS CA C 60.86 . . 117 24 24 LYS CB C 32.75 . . 118 24 24 LYS N N 120.17 . . 119 25 25 ARG H H 8.42 . . 120 25 25 ARG C C 177.25 . . 121 25 25 ARG CA C 59.67 . . 122 25 25 ARG CB C 30.11 . . 123 25 25 ARG N N 117.39 . . 124 26 26 LEU H H 8.16 . . 125 26 26 LEU C C 177.69 . . 126 26 26 LEU CA C 59.66 . . 127 26 26 LEU CB C 42.29 . . 128 26 26 LEU N N 121.47 . . 129 27 27 VAL H H 8.45 . . 130 27 27 VAL C C 176.98 . . 131 27 27 VAL CA C 67.66 . . 132 27 27 VAL CB C 30.90 . . 133 27 27 VAL N N 119.57 . . 134 28 28 LEU H H 8.75 . . 135 28 28 LEU C C 179.15 . . 136 28 28 LEU CA C 58.67 . . 137 28 28 LEU CB C 41.69 . . 138 28 28 LEU N N 121.36 . . 139 29 29 CYS H H 8.89 . . 140 29 29 CYS C C 177.10 . . 141 29 29 CYS CA C 64.05 . . 142 29 29 CYS CB C 27.13 . . 143 29 29 CYS N N 120.02 . . 144 30 30 ALA H H 8.81 . . 145 30 30 ALA C C 177.74 . . 146 30 30 ALA CA C 55.38 . . 147 30 30 ALA CB C 18.57 . . 148 30 30 ALA N N 123.35 . . 149 31 31 ALA H H 8.81 . . 150 31 31 ALA C C 179.04 . . 151 31 31 ALA CA C 54.62 . . 152 31 31 ALA CB C 18.82 . . 153 31 31 ALA N N 118.12 . . 154 32 32 SER H H 8.20 . . 155 32 32 SER C C 174.48 . . 156 32 32 SER CA C 61.09 . . 157 32 32 SER CB C 63.61 . . 158 32 32 SER N N 113.42 . . 159 33 33 LEU H H 7.80 . . 160 33 33 LEU C C 177.43 . . 161 33 33 LEU CA C 56.07 . . 162 33 33 LEU CB C 42.68 . . 163 33 33 LEU N N 121.78 . . 164 34 34 ILE H H 7.59 . . 165 34 34 ILE C C 174.64 . . 166 34 34 ILE CA C 61.21 . . 167 34 34 ILE CB C 37.96 . . 168 34 34 ILE N N 119.84 . . 169 35 35 ASP H H 8.28 . . 170 35 35 ASP C C 176.42 . . 171 35 35 ASP CA C 53.28 . . 172 35 35 ASP CB C 42.22 . . 173 35 35 ASP N N 125.20 . . 174 36 36 SER H H 8.57 . . 175 36 36 SER C C 174.32 . . 176 36 36 SER CA C 60.22 . . 177 36 36 SER CB C 63.82 . . 178 36 36 SER N N 119.22 . . 179 37 37 ARG H H 8.70 . . 180 37 37 ARG C C 175.58 . . 181 37 37 ARG CA C 56.84 . . 182 37 37 ARG CB C 30.16 . . 183 37 37 ARG N N 120.36 . . 184 38 38 LYS H H 8.05 . . 185 38 38 LYS C C 173.12 . . 186 38 38 LYS CA C 54.03 . . 187 38 38 LYS CB C 33.09 . . 188 38 38 LYS N N 121.31 . . 189 39 39 PRO C C 176.49 . . 190 39 39 PRO CA C 63.13 . . 191 39 39 PRO CB C 32.49 . . 192 40 40 LEU H H 8.53 . . 193 40 40 LEU C C 174.96 . . 194 40 40 LEU CA C 53.36 . . 195 40 40 LEU CB C 41.44 . . 196 40 40 LEU N N 124.94 . . 197 41 41 PRO C C 177.35 . . 198 41 41 PRO CA C 63.12 . . 199 41 41 PRO CB C 32.48 . . 200 42 42 LYS H H 8.76 . . 201 42 42 LYS C C 176.81 . . 202 42 42 LYS CA C 58.27 . . 203 42 42 LYS CB C 32.28 . . 204 42 42 LYS N N 125.06 . . 205 43 43 ASP H H 8.90 . . 206 43 43 ASP C C 174.74 . . 207 43 43 ASP CA C 55.17 . . 208 43 43 ASP CB C 40.36 . . 209 43 43 ASP N N 120.21 . . 210 44 44 GLY H H 8.26 . . 211 44 44 GLY C C 173.69 . . 212 44 44 GLY CA C 46.40 . . 213 44 44 GLY N N 104.84 . . 214 45 45 TYR H H 7.75 . . 215 45 45 TYR C C 175.63 . . 216 45 45 TYR CA C 58.68 . . 217 45 45 TYR CB C 39.76 . . 218 45 45 TYR N N 119.07 . . 219 46 46 LEU H H 9.19 . . 220 46 46 LEU C C 175.27 . . 221 46 46 LEU CA C 53.87 . . 222 46 46 LEU CB C 46.74 . . 223 46 46 LEU N N 122.43 . . 224 47 47 THR H H 8.79 . . 225 47 47 THR C C 172.82 . . 226 47 47 THR CA C 62.91 . . 227 47 47 THR CB C 69.59 . . 228 47 47 THR N N 120.99 . . 229 48 48 ILE H H 9.15 . . 230 48 48 ILE C C 174.32 . . 231 48 48 ILE CA C 59.59 . . 232 48 48 ILE CB C 38.71 . . 233 48 48 ILE N N 127.76 . . 234 49 49 ARG H H 8.89 . . 235 49 49 ARG C C 176.80 . . 236 49 49 ARG CA C 55.64 . . 237 49 49 ARG CB C 32.03 . . 238 49 49 ARG N N 126.93 . . 239 50 50 ALA H H 9.31 . . 240 50 50 ALA C C 178.04 . . 241 50 50 ALA CA C 55.59 . . 242 50 50 ALA CB C 18.13 . . 243 50 50 ALA N N 125.89 . . 244 51 51 ASP H H 9.21 . . 245 51 51 ASP C C 178.15 . . 246 51 51 ASP CA C 57.22 . . 247 51 51 ASP CB C 38.93 . . 248 51 51 ASP N N 116.85 . . 249 52 52 THR H H 8.00 . . 250 52 52 THR C C 174.85 . . 251 52 52 THR CA C 66.30 . . 252 52 52 THR CB C 69.33 . . 253 52 52 THR N N 119.64 . . 254 53 53 PHE H H 8.22 . . 255 53 53 PHE C C 176.17 . . 256 53 53 PHE CA C 61.82 . . 257 53 53 PHE CB C 40.89 . . 258 53 53 PHE N N 123.32 . . 259 54 54 ALA H H 8.84 . . 260 54 54 ALA C C 179.43 . . 261 54 54 ALA CA C 55.29 . . 262 54 54 ALA CB C 18.84 . . 263 54 54 ALA N N 119.13 . . 264 55 55 GLU H H 8.15 . . 265 55 55 GLU C C 178.50 . . 266 55 55 GLU CA C 58.78 . . 267 55 55 GLU CB C 28.62 . . 268 55 55 GLU N N 117.39 . . 269 56 56 VAL H H 8.42 . . 270 56 56 VAL C C 177.00 . . 271 56 56 VAL CA C 65.58 . . 272 56 56 VAL CB C 32.16 . . 273 56 56 VAL N N 118.58 . . 274 57 57 PHE H H 7.41 . . 275 57 57 PHE C C 174.87 . . 276 57 57 PHE CA C 58.48 . . 277 57 57 PHE CB C 38.95 . . 278 57 57 PHE N N 113.53 . . 279 58 58 GLY H H 8.03 . . 280 58 58 GLY C C 174.35 . . 281 58 58 GLY CA C 47.26 . . 282 58 58 GLY N N 110.76 . . 283 59 59 ILE H H 7.92 . . 284 59 59 ILE C C 174.23 . . 285 59 59 ILE CA C 60.02 . . 286 59 59 ILE CB C 41.26 . . 287 59 59 ILE N N 118.63 . . 288 60 60 ASP H H 8.45 . . 289 60 60 ASP C C 177.73 . . 290 60 60 ASP CA C 54.53 . . 291 60 60 ASP CB C 42.32 . . 292 60 60 ASP N N 123.71 . . 293 61 61 VAL H H 8.80 . . 294 61 61 VAL C C 177.28 . . 295 61 61 VAL CA C 65.98 . . 296 61 61 VAL CB C 31.95 . . 297 61 61 VAL N N 124.41 . . 298 62 62 LYS H H 8.53 . . 299 62 62 LYS C C 177.86 . . 300 62 62 LYS CA C 58.92 . . 301 62 62 LYS CB C 31.48 . . 302 62 62 LYS N N 120.89 . . 303 63 63 HIS H H 8.31 . . 304 63 63 HIS C C 175.23 . . 305 63 63 HIS CA C 56.52 . . 306 63 63 HIS CB C 29.21 . . 307 63 63 HIS N N 116.05 . . 308 64 64 ALA H H 8.18 . . 309 64 64 ALA C C 177.74 . . 310 64 64 ALA CA C 56.15 . . 311 64 64 ALA CB C 20.10 . . 312 64 64 ALA N N 124.71 . . 313 65 65 TYR H H 9.10 . . 314 65 65 TYR C C 175.98 . . 315 65 65 TYR CA C 63.41 . . 316 65 65 TYR CB C 37.40 . . 317 65 65 TYR N N 119.10 . . 318 66 66 ALA H H 8.32 . . 319 66 66 ALA C C 180.08 . . 320 66 66 ALA CA C 55.15 . . 321 66 66 ALA CB C 17.68 . . 322 66 66 ALA N N 121.90 . . 323 67 67 ALA H H 7.89 . . 324 67 67 ALA C C 178.82 . . 325 67 67 ALA CA C 54.74 . . 326 67 67 ALA CB C 18.20 . . 327 67 67 ALA N N 120.92 . . 328 68 68 LEU H H 7.99 . . 329 68 68 LEU C C 176.97 . . 330 68 68 LEU CA C 57.77 . . 331 68 68 LEU CB C 42.50 . . 332 68 68 LEU N N 121.81 . . 333 69 69 ASP H H 8.75 . . 334 69 69 ASP C C 177.78 . . 335 69 69 ASP CA C 57.37 . . 336 69 69 ASP CB C 40.76 . . 337 69 69 ASP N N 119.70 . . 338 70 70 ASP H H 8.14 . . 339 70 70 ASP C C 176.98 . . 340 70 70 ASP CA C 58.04 . . 341 70 70 ASP CB C 42.67 . . 342 70 70 ASP N N 120.46 . . 343 71 71 ALA H H 8.50 . . 344 71 71 ALA C C 178.18 . . 345 71 71 ALA CA C 55.03 . . 346 71 71 ALA CB C 19.47 . . 347 71 71 ALA N N 120.55 . . 348 72 72 ALA H H 8.91 . . 349 72 72 ALA C C 178.15 . . 350 72 72 ALA CA C 54.99 . . 351 72 72 ALA CB C 18.77 . . 352 72 72 ALA N N 120.02 . . 353 73 73 THR H H 8.42 . . 354 73 73 THR C C 175.38 . . 355 73 73 THR CA C 67.26 . . 356 73 73 THR CB C 69.23 . . 357 73 73 THR N N 115.71 . . 358 74 74 LYS H H 8.60 . . 359 74 74 LYS C C 179.55 . . 360 74 74 LYS CA C 60.79 . . 361 74 74 LYS CB C 32.98 . . 362 74 74 LYS N N 122.12 . . 363 75 75 LEU H H 8.76 . . 364 75 75 LEU C C 180.04 . . 365 75 75 LEU CA C 58.01 . . 366 75 75 LEU CB C 42.55 . . 367 75 75 LEU N N 121.66 . . 368 76 76 PHE H H 8.53 . . 369 76 76 PHE C C 176.14 . . 370 76 76 PHE CA C 61.36 . . 371 76 76 PHE CB C 39.31 . . 372 76 76 PHE N N 120.72 . . 373 77 77 ASN H H 8.05 . . 374 77 77 ASN C C 174.99 . . 375 77 77 ASN CA C 53.88 . . 376 77 77 ASN CB C 39.35 . . 377 77 77 ASN N N 117.62 . . 378 78 78 ARG H H 7.65 . . 379 78 78 ARG C C 176.99 . . 380 78 78 ARG CA C 56.19 . . 381 78 78 ARG CB C 31.95 . . 382 78 78 ARG N N 119.27 . . 383 79 79 ASP H H 9.16 . . 384 79 79 ASP C C 173.71 . . 385 79 79 ASP CA C 52.91 . . 386 79 79 ASP CB C 44.12 . . 387 79 79 ASP N N 123.01 . . 388 80 80 ILE H H 9.38 . . 389 80 80 ILE C C 174.94 . . 390 80 80 ILE CA C 61.75 . . 391 80 80 ILE CB C 39.98 . . 392 80 80 ILE N N 125.24 . . 393 81 81 ARG H H 8.84 . . 394 81 81 ARG C C 174.55 . . 395 81 81 ARG CA C 54.64 . . 396 81 81 ARG CB C 34.59 . . 397 81 81 ARG N N 126.60 . . 398 82 82 ARG H H 8.24 . . 399 82 82 ARG C C 174.09 . . 400 82 82 ARG CA C 55.17 . . 401 82 82 ARG CB C 34.20 . . 402 82 82 ARG N N 121.15 . . 403 83 83 TYR H H 9.25 . . 404 83 83 TYR C C 176.15 . . 405 83 83 TYR CA C 57.14 . . 406 83 83 TYR CB C 42.30 . . 407 83 83 TYR N N 126.17 . . 408 84 84 VAL H H 9.25 . . 409 84 84 VAL C C 175.77 . . 410 84 84 VAL CA C 63.15 . . 411 84 84 VAL CB C 35.00 . . 412 84 84 VAL N N 122.34 . . 413 85 85 LYS H H 9.76 . . 414 85 85 LYS C C 175.95 . . 415 85 85 LYS CA C 57.56 . . 416 85 85 LYS CB C 30.36 . . 417 85 85 LYS N N 128.91 . . 418 86 86 GLY H H 8.79 . . 419 86 86 GLY C C 173.29 . . 420 86 86 GLY CA C 45.62 . . 421 86 86 GLY N N 104.14 . . 422 87 87 LYS H H 8.19 . . 423 87 87 LYS C C 175.09 . . 424 87 87 LYS CA C 54.37 . . 425 87 87 LYS CB C 34.88 . . 426 87 87 LYS N N 121.80 . . 427 88 88 VAL H H 8.77 . . 428 88 88 VAL C C 176.03 . . 429 88 88 VAL CA C 63.51 . . 430 88 88 VAL CB C 31.87 . . 431 88 88 VAL N N 124.61 . . 432 89 89 VAL H H 8.96 . . 433 89 89 VAL C C 175.96 . . 434 89 89 VAL CA C 61.84 . . 435 89 89 VAL CB C 33.08 . . 436 89 89 VAL N N 120.03 . . 437 90 90 GLU H H 7.93 . . 438 90 90 GLU C C 173.69 . . 439 90 90 GLU CA C 56.02 . . 440 90 90 GLU CB C 34.71 . . 441 90 90 GLU N N 122.88 . . 442 91 91 ARG H H 8.92 . . 443 91 91 ARG C C 174.21 . . 444 91 91 ARG CA C 54.70 . . 445 91 91 ARG CB C 34.31 . . 446 91 91 ARG N N 120.98 . . 447 92 92 MET H H 9.59 . . 448 92 92 MET C C 173.54 . . 449 92 92 MET CA C 54.82 . . 450 92 92 MET CB C 38.62 . . 451 92 92 MET N N 123.53 . . 452 93 93 ARG H H 8.71 . . 453 93 93 ARG C C 177.76 . . 454 93 93 ARG CA C 52.33 . . 455 93 93 ARG CB C 33.13 . . 456 93 93 ARG N N 120.61 . . 457 94 94 TRP H H 9.92 . . 458 94 94 TRP C C 176.21 . . 459 94 94 TRP CA C 61.27 . . 460 94 94 TRP CB C 30.62 . . 461 94 94 TRP N N 122.73 . . 462 95 95 VAL H H 7.05 . . 463 95 95 VAL C C 173.36 . . 464 95 95 VAL CA C 57.75 . . 465 95 95 VAL CB C 35.91 . . 466 95 95 VAL N N 106.19 . . 467 96 96 PHE H H 8.73 . . 468 96 96 PHE C C 173.40 . . 469 96 96 PHE CA C 55.50 . . 470 96 96 PHE CB C 41.32 . . 471 96 96 PHE N N 116.73 . . 472 97 97 HIS H H 7.19 . . 473 97 97 HIS C C 172.73 . . 474 97 97 HIS CA C 53.83 . . 475 97 97 HIS CB C 36.93 . . 476 97 97 HIS N N 124.35 . . 477 98 98 VAL H H 9.48 . . 478 98 98 VAL C C 172.70 . . 479 98 98 VAL CA C 60.88 . . 480 98 98 VAL CB C 35.55 . . 481 98 98 VAL N N 126.95 . . 482 99 99 LYS H H 8.95 . . 483 99 99 LYS C C 174.03 . . 484 99 99 LYS CA C 54.91 . . 485 99 99 LYS CB C 34.48 . . 486 99 99 LYS N N 125.83 . . 487 100 100 TYR H H 8.83 . . 488 100 100 TYR C C 175.48 . . 489 100 100 TYR CA C 57.99 . . 490 100 100 TYR CB C 38.42 . . 491 100 100 TYR N N 125.28 . . 492 101 101 ARG H H 8.56 . . 493 101 101 ARG C C 175.66 . . 494 101 101 ARG CA C 53.66 . . 495 101 101 ARG CB C 29.16 . . 496 101 101 ARG N N 127.66 . . 497 102 102 GLU H H 8.70 . . 498 102 102 GLU C C 178.94 . . 499 102 102 GLU CA C 60.26 . . 500 102 102 GLU CB C 29.18 . . 501 102 102 GLU N N 127.04 . . 502 103 103 GLY H H 9.11 . . 503 103 103 GLY C C 174.60 . . 504 103 103 GLY CA C 46.49 . . 505 103 103 GLY N N 108.09 . . 506 104 104 GLN H H 7.53 . . 507 104 104 GLN C C 175.69 . . 508 104 104 GLN CA C 55.35 . . 509 104 104 GLN CB C 30.19 . . 510 104 104 GLN N N 117.62 . . 511 105 105 GLY H H 8.16 . . 512 105 105 GLY C C 173.96 . . 513 105 105 GLY CA C 47.40 . . 514 105 105 GLY N N 109.83 . . 515 106 106 CYS H H 8.40 . . 516 106 106 CYS C C 171.33 . . 517 106 106 CYS CA C 56.29 . . 518 106 106 CYS CB C 32.40 . . 519 106 106 CYS N N 114.55 . . 520 107 107 VAL H H 8.62 . . 521 107 107 VAL C C 172.94 . . 522 107 107 VAL CA C 60.33 . . 523 107 107 VAL CB C 35.36 . . 524 107 107 VAL N N 114.99 . . 525 108 108 GLU H H 9.11 . . 526 108 108 GLU C C 174.37 . . 527 108 108 GLU CA C 54.20 . . 528 108 108 GLU CB C 31.71 . . 529 108 108 GLU N N 124.96 . . 530 109 109 LEU H H 9.30 . . 531 109 109 LEU C C 174.16 . . 532 109 109 LEU CA C 53.46 . . 533 109 109 LEU CB C 45.69 . . 534 109 109 LEU N N 124.86 . . 535 110 110 GLY H H 8.87 . . 536 110 110 GLY C C 172.61 . . 537 110 110 GLY CA C 45.32 . . 538 110 110 GLY N N 110.53 . . 539 111 111 PHE H H 9.06 . . 540 111 111 PHE C C 174.81 . . 541 111 111 PHE CA C 59.09 . . 542 111 111 PHE CB C 40.43 . . 543 111 111 PHE N N 126.43 . . 544 112 112 SER H H 8.57 . . 545 112 112 SER C C 173.54 . . 546 112 112 SER CA C 57.40 . . 547 112 112 SER CB C 63.42 . . 548 112 112 SER N N 118.27 . . 549 113 113 PRO C C 176.84 . . 550 113 113 PRO CA C 65.51 . . 551 113 113 PRO CB C 31.93 . . 552 114 114 THR H H 7.12 . . 553 114 114 THR C C 174.89 . . 554 114 114 THR CA C 62.39 . . 555 114 114 THR CB C 68.99 . . 556 114 114 THR N N 103.96 . . 557 115 115 ILE H H 8.01 . . 558 115 115 ILE C C 176.62 . . 559 115 115 ILE CA C 60.34 . . 560 115 115 ILE CB C 38.52 . . 561 115 115 ILE N N 121.25 . . 562 116 116 ILE H H 7.43 . . 563 116 116 ILE C C 173.85 . . 564 116 116 ILE CA C 65.78 . . 565 116 116 ILE CB C 35.96 . . 566 116 116 ILE N N 120.67 . . 567 117 117 PRO C C 176.92 . . 568 117 117 PRO CA C 65.41 . . 569 117 117 PRO CB C 31.15 . . 570 118 118 HIS H H 7.93 . . 571 118 118 HIS C C 175.77 . . 572 118 118 HIS CA C 55.85 . . 573 118 118 HIS CB C 30.32 . . 574 118 118 HIS N N 114.11 . . 575 119 119 LEU C C 178.15 . . 576 119 119 LEU CA C 58.70 . . 577 119 119 LEU CB C 41.88 . . 578 120 120 THR H H 8.55 . . 579 120 120 THR C C 176.33 . . 580 120 120 THR CA C 66.03 . . 581 120 120 THR CB C 68.67 . . 582 120 120 THR N N 113.07 . . 583 121 121 MET H H 7.84 . . 584 121 121 MET C C 178.05 . . 585 121 121 MET CA C 58.14 . . 586 121 121 MET CB C 32.40 . . 587 121 121 MET N N 122.67 . . 588 122 122 LEU H H 8.15 . . 589 122 122 LEU C C 177.40 . . 590 122 122 LEU CA C 57.38 . . 591 122 122 LEU CB C 41.35 . . 592 122 122 LEU N N 120.66 . . 593 123 123 HIS H H 8.45 . . 594 123 123 HIS C C 175.72 . . 595 123 123 HIS CA C 58.81 . . 596 123 123 HIS CB C 28.58 . . 597 123 123 HIS N N 117.84 . . 598 124 124 LYS H H 7.90 . . 599 124 124 LYS C C 177.58 . . 600 124 124 LYS CA C 58.57 . . 601 124 124 LYS CB C 32.56 . . 602 124 124 LYS N N 118.87 . . 603 125 125 GLU H H 8.12 . . 604 125 125 GLU C C 177.15 . . 605 125 125 GLU CA C 58.05 . . 606 125 125 GLU CB C 29.26 . . 607 125 125 GLU N N 119.49 . . 608 126 126 PHE H H 8.29 . . 609 126 126 PHE C C 175.87 . . 610 126 126 PHE CA C 57.38 . . 611 126 126 PHE CB C 39.09 . . 612 126 126 PHE N N 117.75 . . 613 127 127 THR H H 8.00 . . 614 127 127 THR C C 174.75 . . 615 127 127 THR CA C 63.21 . . 616 127 127 THR CB C 70.24 . . 617 127 127 THR N N 112.49 . . 618 128 128 SER H H 8.21 . . 619 128 128 SER C C 173.90 . . 620 128 128 SER CA C 59.88 . . 621 128 128 SER CB C 63.71 . . 622 128 128 SER N N 117.27 . . 623 129 129 TYR H H 7.95 . . 624 129 129 TYR C C 174.99 . . 625 129 129 TYR CA C 57.99 . . 626 129 129 TYR CB C 38.47 . . 627 129 129 TYR N N 120.96 . . 628 130 130 GLN H H 8.25 . . 629 130 130 GLN C C 175.03 . . 630 130 130 GLN CA C 56.10 . . 631 130 130 GLN CB C 29.28 . . 632 130 130 GLN N N 120.67 . . 633 131 131 LEU H H 8.30 . . 634 131 131 LEU C C 175.15 . . 635 131 131 LEU CA C 54.99 . . 636 131 131 LEU CB C 42.46 . . 637 131 131 LEU N N 124.10 . . 638 132 132 LYS H H 7.90 . . 639 132 132 LYS C C 179.79 . . 640 132 132 LYS CA C 57.57 . . 641 132 132 LYS CB C 33.80 . . 642 132 132 LYS N N 126.92 . . stop_ save_